7-[2-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one

C24H25N7O2 — CID 68989504

IUPAC7-[2-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESCc1cc(Nc2nccc(-c3cnc4c(c3)OCC(=O)N4)n2)ccc1N1C[C@@H]2C[C@H]1CN2C
InChIInChI=1S/C24H25N7O2/c1-14-7-16(3-4-20(14)31-12-17-9-18(31)11-30(17)2)27-24-25-6-5-19(28-24)15-8-21-23(26-10-15)29-22(32)13-33-21/h3-8,10,17-18H,9,11-13H2,1-2H3,(H,25,27,28)(H,26,29,32)/t17-,18-/m0/s1
InChIKeyIJINSPJBSAWLIG-ROUUACIJSA-N
MW443.51 g/mol
LogP2.81
Rot. Bonds4

About 7-[2-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one

7-[2-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 68989504) has the molecular formula C24H25N7O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is 7-[2-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name7-[2-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
PubChem CID68989504
Molecular FormulaC24H25N7O2
Molecular Weight443.51 g/mol
Exact Mass443.21
IUPAC Name7-[2-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESCc1cc(Nc2nccc(-c3cnc4c(c3)OCC(=O)N4)n2)ccc1N1C[C@@H]2C[C@H]1CN2C
InChIInChI=1S/C24H25N7O2/c1-14-7-16(3-4-20(14)31-12-17-9-18(31)11-30(17)2)27-24-25-6-5-19(28-24)15-8-21-23(26-10-15)29-22(32)13-33-21/h3-8,10,17-18H,9,11-13H2,1-2H3,(H,25,27,28)(H,26,29,32)/t17-,18-/m0/s1
InChIKeyIJINSPJBSAWLIG-ROUUACIJSA-N
XLogP2.81
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[2-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The IUPAC name of 7-[2-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one (CID 68989504) is 7-[2-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one.
What is the SMILES notation for 7-[2-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The canonical SMILES for 7-[2-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one is Cc1cc(Nc2nccc(-c3cnc4c(c3)OCC(=O)N4)n2)ccc1N1C[C@@H]2C[C@H]1CN2C.
What is the InChIKey of 7-[2-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The InChIKey is IJINSPJBSAWLIG-ROUUACIJSA-N. The full InChI is InChI=1S/C24H25N7O2/c1-14-7-16(3-4-20(14)31-12-17-9-18(31)11-30(17)2)27-24-25-6-5-19(28-24)15-8-21-23(26-10-15)29-22(32)13-33-21/h3-8,10,17-18H,9,11-13H2,1-2H3,(H,25,27,28)(H,26,29,32)/t17-,18-/m0/s1.
What are the key properties of 7-[2-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
7-[2-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 443.51 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[3-methyl-4-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]pyrimidin-4-yl]-4H-pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 68989504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).